GENERAL INFO

Title: A'
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C40H38ClF12AuNP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3737.71647156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 -9.0549 2.9617 9.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9200 -494.0807 -295.1135 38.4551 -18.3360 -65.0065

JOB |

Energies

Energy Value Units
SCF Done: -3737.71647156 Eh
Zero-point correction 0.692742 Eh
Thermal correction to Energy 0.748281 Eh
Thermal correction to Enthalpy 0.749225 Eh
Thermal correction to Gibbs Free Energy 0.597440 Eh
Sum of electronic and zero-point Energies -3737.023729 Eh
Sum of electronic and thermal Energies -3736.968191 Eh
Sum of electronic and thermal Enthalpies -3736.967247 Eh
Sum of electronic and thermal Free Energies -3737.119032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 -9.0549 2.9617 9.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9198 -494.0802 -295.1135 38.4553 -18.3359 -65.0063

Report data Creative Commons License
This HTML file Creative Commons License